On the pair-potential modelling of alloy surfacesDRAUTZ, Ralf; FÄHNLE, Manfred.Surface science. 2005, Vol 585, Num 1-2, pp 108-112, issn 0039-6028, 5 p.Article

Parametrization of the magnetic energy at the atomic levelDRAUTZ, Ralf; FÄHNLE, Manfred.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 21, pp 212405.1-212405.4, issn 1098-0121Article

Modelling electrons and atoms for materials scienceFINNIS, Mike; DRAUTZ, Ralf.Progress in materials science. 2007, Vol 52, Num 2, issn 0079-6425, 336 p.Serial Issue

Modelling the lattice dynamics in Si_xGe_1―x alloysKATRE, Ankita; DRAUTZ, Ralf; MADSEN, Georg K. H et al.Journal of physics. Condensed matter (Print). 2013, Vol 25, Num 36, issn 0953-8984, 365403.1-365403.6Article

High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicidesOPAHLE, Ingo; MADSEN, Georg K. H; DRAUTZ, Ralf et al.PCCP. Physical chemistry chemical physics (Print). 2012, Vol 14, Num 47, pp 16197-16202, issn 1463-9076, 6 p.Article

Atomistic modelling of materials with bond-order potentialsHAMMERSCHMIDT, Thomas; DRAUTZ, Ralf; PETTIFOR, David G et al.International journal of materials research. 2009, Vol 100, Num 11, pp 1479-1487, issn 1862-5282, 9 p.Article

Bond-order potentials through the agesFINNIS, M. W.Progress in materials science. 2007, Vol 52, Num 2, pp 133-153, issn 0079-6425, 21 p.Article

Non-extensive thermodynamics of transition-metal nanoclustersHASEGAWA, Hideo.Progress in materials science. 2007, Vol 52, Num 2, pp 333-351, issn 0079-6425, 19 p.Article

Solubility of carbon in α-iron under volumetric strain and close to the Σ5(310)[001] grain boundary: Comparison of DFT and empirical potential methodsHRISTOVA, Elisaveta; JANISCH, Rebecca; DRAUTZ, Ralf et al.Computational materials science. 2011, Vol 50, Num 3, pp 1088-1096, issn 0927-0256, 9 p.Article

Cluster expansions in multicomponent systems : precise expansions from noisy databasesDIAZ-ORTIZ, Alejandro; DOSCH, Helmut; DRAUTZ, Ralf et al.Journal of physics. Condensed matter (Print). 2007, Vol 19, Num 40, issn 0953-8984, 406206.1-406206.19Article

Magnetism, orbital ordering and lattice distortion in perovskite transition-metal oxidesTERAKURA, K.Progress in materials science. 2007, Vol 52, Num 2, pp 388-400, issn 0079-6425, 13 p.Article

Million-atom molecular dynamics simulations of magnetic ironDERLET, P. M; DUDAREV, S. L.Progress in materials science. 2007, Vol 52, Num 2, pp 299-318, issn 0079-6425, 20 p.Article

Ordering and magnetism in Fe-Co: Dense sequence of ground-state structuresDRAUTZ, Ralf; DIAZ-ORTIZ, Alejandro; FÄHNLE, Manfred et al.Physical review letters. 2004, Vol 93, Num 6, pp 067202.1-067202.4, issn 0031-9007Article

First principles simulations of kink defects on the SP 90° partial dislocation in siliconVALLADARES, Alexander; SUTTON, A. P.Progress in materials science. 2007, Vol 52, Num 2, pp 421-463, issn 0079-6425, 43 p.Article

Environmental tight-binding modeling of nickel and cobalt clustersMCENIRY, Eunan J; DRAUTZ, Ralf; MADSEN, Georg K. H et al.Journal of physics. Condensed matter (Print). 2013, Vol 25, Num 11, issn 0953-8984, 115502.1-115502.9Article

Atom-based bond-order potentials for modelling mechanical properties of metalsAOKI, M; NGUYEN-MANH, D; PETTIFOR, D. G et al.Progress in materials science. 2007, Vol 52, Num 2, pp 154-195, issn 0079-6425, 42 p.Article

Thermodynamic properties from ab-initio calculations : New theoretical developments, and applications to various materials systemsFÄHNLE, Manfred; DRAUTZ, Ralf; LECHERMANN, Frank et al.Physica status solidi. B. Basic research. 2005, Vol 242, Num 6, pp 1159-1173, issn 0370-1972, 15 p.Article

Lanczos and recursion techniques for multiscale kinetic Monte Carlo simulationsRUDD, Robert E; MASON, D. R; SUTTON, A. P et al.Progress in materials science. 2007, Vol 52, Num 2, pp 319-332, issn 0079-6425, 14 p.Article

Monte Carlo simulations of Fe-Cr solid solutionLAVRENTIEV, Mikhail Yu; NGUYEN-MANH, Duc; DRAUTZ, Ralf et al.Journal of computer-aided materials design. 2007, Vol 14, pp 203-209, issn 0928-1045, 7 p., SUP1Conference Paper

Atomistic modeling of hydrocarbon systems using analytic bond-order potentialsMROVEC, M; MOSELER, M; ELSÄSSER, C et al.Progress in materials science. 2007, Vol 52, Num 2, pp 230-254, issn 0079-6425, 25 p.Article

Tight-binding simulation of transition-metal alloysMCENIRY, Eunan J; MADSEN, Georg K. H; DRAIN, John F et al.Journal of physics. Condensed matter (Print). 2011, Vol 23, Num 27, issn 0953-8984, 276004.1-276004.8Article

Environmental dependence of bonding : A challenge for modelling of intermetallics and fusion materialsNGUYEN-MANH, D; VITEK, V; HORSFIELD, A. P et al.Progress in materials science. 2007, Vol 52, Num 2, pp 255-298, issn 0079-6425, 44 p.Article

Magnetism and solid solution effects in NiAl (40% Al) alloysLIU, C. T; FU, C. L; CHISHOLM, M. F et al.Progress in materials science. 2007, Vol 52, Num 2, pp 352-370, issn 0079-6425, 19 p.Article

Analytic bond-order potentials for modelling the growth of semiconductor thin filmsDRAUTZ, R; ZHOU, X. W; MURDICK, D. A et al.Progress in materials science. 2007, Vol 52, Num 2, pp 196-229, issn 0079-6425, 34 p.Article

First-principles-based phase diagrams and thermodynamic properties of TCP phases in Re-X systems (X = Ta, V, W)PALUMBO, Mauro; FRIES, Suzana G; HAMMERSCHMIDT, Thomas et al.Computational materials science. 2014, Vol 81, pp 433-445, issn 0927-0256, 13 p.Article